| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 27th, 2004 | 22 | No |
Popular Name: (5S)-9-chloro-5-(3-chlorophenyl)-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-7,8-diol (5S)-9-chloro-5-(3-chlorophenyl)…
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 4.02 | 6.61 | -40.03 | 3 | 3 | 1 | 45 | 339.242 | 1 | ↓ |
| Hi High (pH 8-9.5) | 4.02 | 6.2 | -6.68 | 2 | 3 | 0 | 44 | 338.234 | 1 | ↓ |
| Hi High (pH 8-9.5) | 4.02 | 7.53 | -58.64 | 2 | 3 | 0 | 48 | 338.234 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 7943 | 0.32 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50425 | Z50425 | Plasmodium Falciparum | 5011.87234 | 0.34 | Functional ≤ 10μM |
